[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate

C17H13F4NO4 — CID 8540281

IUPAC[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
SMILESC[C@H](OC(=O)c1ccccc1OC(F)F)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C17H13F4NO4/c1-9(15(23)22-13-8-10(18)6-7-12(13)19)25-16(24)11-4-2-3-5-14(11)26-17(20)21/h2-9,17H,1H3,(H,22,23)/t9-/m0/s1
InChIKeyGWJQYWYICCKECW-VIFPVBQESA-N
MW371.29 g/mol
LogP3.75
Rot. Bonds6

About [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate

[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate (PubChem CID 8540281) has the molecular formula C17H13F4NO4 and a molecular weight of 371.29 g/mol. Its IUPAC name is [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
PubChem CID8540281
Molecular FormulaC17H13F4NO4
Molecular Weight371.29 g/mol
Exact Mass371.08
IUPAC Name[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
SMILESC[C@H](OC(=O)c1ccccc1OC(F)F)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C17H13F4NO4/c1-9(15(23)22-13-8-10(18)6-7-12(13)19)25-16(24)11-4-2-3-5-14(11)26-17(20)21/h2-9,17H,1H3,(H,22,23)/t9-/m0/s1
InChIKeyGWJQYWYICCKECW-VIFPVBQESA-N
XLogP3.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540288
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(difluoromethoxy)benzoate
CID 7609608
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976581
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003063
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 7608993
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55417486
N-(2,5-difluorophenyl)-2-(2-fluorophenoxy)propanamide
CID 86909512
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540214
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 2691678
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540414
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738422
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958767

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate?
The IUPAC name of [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate (CID 8540281) is [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate.
What is the SMILES notation for [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate?
The canonical SMILES for [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate is C[C@H](OC(=O)c1ccccc1OC(F)F)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate?
The InChIKey is GWJQYWYICCKECW-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13F4NO4/c1-9(15(23)22-13-8-10(18)6-7-12(13)19)25-16(24)11-4-2-3-5-14(11)26-17(20)21/h2-9,17H,1H3,(H,22,23)/t9-/m0/s1.
What are the key properties of [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate?
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate has a molecular weight of 371.29 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate is sourced from PubChem (CID 8540281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).